(1S,5R)-6-benzyl-3-(thiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 754578
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3sccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C19H20N2O2S/c22-18-15-8-9-16(21(18)11-14-5-2-1-3-6-14)13-20(12-15)19(23)17-7-4-10-24-17/h1-7,10,15-16H,8-9,11-13H2/t15-,16+/m0/s1
• InChIKey: ZLLGQZYUSPUSMZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(thiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(thiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2-thienylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6662624
• LogD (pH = 7.4): 2.6662624
• Log P: 2.6662624
• 摩尔折射率: 93.977 cm^3
• 极化性: 35.912655 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3